[[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid

C10H14NO7PS — CID 155565062

IUPAC[[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid
SMILESCc1ccc(C(P(=O)(O)O)S(=O)(=O)CC(=O)NO)cc1
InChIInChI=1S/C10H14NO7PS/c1-7-2-4-8(5-3-7)10(19(14,15)16)20(17,18)6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)(H2,14,15,16)
InChIKeyBULHMCQXTNNNEM-UHFFFAOYSA-N
MW323.26 g/mol
LogP0.09
Rot. Bonds5

About [[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid

[[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid (PubChem CID 155565062) has the molecular formula C10H14NO7PS and a molecular weight of 323.26 g/mol. Its IUPAC name is [[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid.

Molecular Properties

Compound Name[[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid
PubChem CID155565062
Molecular FormulaC10H14NO7PS
Molecular Weight323.26 g/mol
Exact Mass323.02
IUPAC Name[[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid
SMILESCc1ccc(C(P(=O)(O)O)S(=O)(=O)CC(=O)NO)cc1
InChIInChI=1S/C10H14NO7PS/c1-7-2-4-8(5-3-7)10(19(14,15)16)20(17,18)6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)(H2,14,15,16)
InChIKeyBULHMCQXTNNNEM-UHFFFAOYSA-N
XLogP0.09
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(S)-({2-[hydroxy(Methyl)amino]-2-Oxoethyl}sulfanyl)(Phenyl)methyl]phosphonic Acid
CID 71737836
[[2-[Hydroxy(methyl)amino]-2-oxo-ethyl]sulfanyl-phenyl-methyl]phosphonic acid
CID 72711292
[[2-[Hydroxy(methyl)amino]-2-oxo-ethyl]sulfanyl-(p-tolyl)methyl]phosphonic acid
CID 72711296
[[2-(Hydroxyamino)-2-oxo-ethyl]sulfanyl-phenyl-methyl]phosphonic acid
CID 72711298
[(3,4-Difluorophenyl)-[2-(hydroxyamino)-2-oxo-ethyl]sulfanyl-methyl]phosphonic acid
CID 72711299
[[2-(Hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid
CID 155518988
[[2-(Hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid
CID 155536850
[(3,5-Difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid
CID 155560634
[(R)-[2-[hydroxy(methyl)amino]-2-oxo-ethyl]sulfanyl-phenyl-methyl]phosphonic acid
CID 72711519
[[2-[Hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-phenylmethyl]phosphonic acid
CID 155522600
[(3,5-Difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonylmethyl]phosphonic acid
CID 155528740
[[2-[Hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid
CID 155552963

Frequently Asked Questions

What is the IUPAC name of [[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid?
The IUPAC name of [[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid (CID 155565062) is [[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid.
What is the SMILES notation for [[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid?
The canonical SMILES for [[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid is Cc1ccc(C(P(=O)(O)O)S(=O)(=O)CC(=O)NO)cc1.
What is the InChIKey of [[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid?
The InChIKey is BULHMCQXTNNNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO7PS/c1-7-2-4-8(5-3-7)10(19(14,15)16)20(17,18)6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)(H2,14,15,16).
What are the key properties of [[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid?
[[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid has a molecular weight of 323.26 g/mol, XLogP of 0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid is sourced from PubChem (CID 155565062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).